E. Cabaleiro-Lago

发表

Interaction between the guanidinium cation and aromatic amino acids.

A. A. Rodríguez-Sanz, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2014, Physical chemistry chemical physics : PCCP.

Computational study of stacked complexes of aliphatic and aromatic species

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2019, Proceedings of The 23rd International Electronic Conference on Synthetic Organic Chemistry.

Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoops.

E. Cabaleiro-Lago, J. Rodríguez-Otero, I. González-Veloso, 2018, Physical chemistry chemical physics : PCCP.

Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes.

E. Cabaleiro-Lago, J. Rodríguez-Otero, I. González-Veloso, 2018, Physical chemistry chemical physics : PCCP.

Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study

A. Fernández-Ramos, E. Cabaleiro-Lago, J. M. Hermida-Ramón, 2000 .

INTERMOLECULAR POTENTIAL FOR ACETONITRILE BASED ON AB INITIO CALCULATIONS

E. Cabaleiro-Lago, M. Ríos, M. A. Ríos, 1999 .

An intermolecular potential function for Na+–acetonitrile obtained from ab initio calculations.

E. Cabaleiro-Lago, M. Ríos, M. A. Ríos, 1998 .

On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2018, ACS omega.

Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene

E. Cabaleiro-Lago, J. Rodríguez-Otero, M. Montero-Campillo, 2007, Journal of molecular modeling.

Electrocyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues: pericyclic or pseudopericyclic?

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2002, Angewandte Chemie.

Computational study of the dissociation of oxalic acid in water clusters

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. M. Hermida-Ramón, 2004 .

A DFT study of the interaction between microhydrated anions and naphthalendiimides.

E. Cabaleiro-Lago, J. Rodríguez-Otero, A. Campo-Cacharrón, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2012, Journal of Molecular Modeling.

Study of the interaction between aniline and CH 3 CN , CH 3 Cl and CH 3

F., E. Cabaleiro-Lago, J. Rodríguez-Otero, 2008 .

Theoretical Study of Change in Aromaticity of Aromatic Rings upon Complexation with a Cation/Anion

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2007 .

A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation-π interaction.

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2017, Physical chemistry chemical physics : PCCP.

Cation-π and anion-π interactions: Changes in aromaticity upon complexation

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2008 .

Curvature and size effects hinder halogen bonds with extended π systems.

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2020, Physical chemistry chemical physics : PCCP.

The study of A(CH3OH)1–6 (A = Li+, Na+) in the gas phase based on ab initio calculations, analysis of the solvation process

E. Cabaleiro-Lago, J. M. Hermida-Ramón, M. A. Ríos, 2000 .

σ‐σ, σ‐π, and π‐π Stacking Interactions between Six‐Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2017 .

Cation···π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains.

A. A. Rodríguez-Sanz, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2014, Organic & biomolecular chemistry.

Effect of stepwise microhydration on the guanidinium···π interaction

A. A. Rodríguez-Sanz, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2014, Journal of Molecular Modeling.

Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction

A. A. Rodríguez-Sanz, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2013, Journal of Molecular Modeling.

Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2008, The Journal of chemical physics.

A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cationπ interactions in extended aromatic systems.

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2016, Physical chemistry chemical physics : PCCP.

Computational study on the characteristics of the interaction in naphthalene...(H2X)n=1,2 (X = O,S) clusters.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2008, The journal of physical chemistry. A.

Effects of microhydration on the characteristics of cation–phenol complexes

E. Cabaleiro-Lago, J. Rodríguez-Otero, A. Campo-Cacharrón, 2012, Theoretical Chemistry Accounts.

Effect of stepwise microhydration on the imidazolium · · · indole interaction

A. A. Rodríguez-Sanz, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2012 .

An ab initio study of a model compound of penicillins

A. Fernández-Ramos, E. Cabaleiro-Lago, J. M. Hermida-Ramón, 1999 .

A computational study of anion-modulated cation-π interactions.

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2012, The journal of physical chemistry. B.

Effect of microhydration on the guanidinium···benzene interaction.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2011, The Journal of chemical physics.

An ab initio study of the potential energy surface of methylamine dimer

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2002 .

An ab initio study of the interaction in dimethylamine dimer and trimer

E. Cabaleiro-Lago, M. A. Ríos, 2000 .

Ab initio study of interactions in methylamine clusters. The significance of cooperative effects

E. Cabaleiro-Lago, M. A. Ríos, 2000 .

Ab initio study of M(CH3CN)n clusters (M=Li+, Na+, Mg2+) in the gas phase

E. Cabaleiro-Lago, M. A. Ríos, 2000 .

Development of an intermolecular potential function for interactions in formamide clusters based on ab initio calculations

E. Cabaleiro-Lago, M. A. Ríos, 1999 .

Potential functions for describing intermolecular interactions in cyanoacetylene clusters

E. Cabaleiro-Lago, M. A. Ríos, 1998 .

DEVELOPMENT OF A POTENTIAL FUNCTION FOR DESCRIBING THE PROPERTIES OF HCN CLUSTERS

E. Cabaleiro-Lago, M. A. Ríos, 1998 .

Theoretical study of the [2+2+2+1] cycloaddition mechanism of enediynes and carbon monoxide catalyzed by rhodium.

E. Cabaleiro-Lago, J. Rodríguez-Otero, M. Montero-Campillo, 2008, The journal of physical chemistry. A.

A theoretical study of the influence of BF3 on the reaction path of the [4+2] cycloaddition of vinylketene with formaldimine

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2007 .

A DFT study of the [4+2] cycloadditions of conjugated ketenes (vinylketene, imidoylketene and formylketene) with formaldimine. The pericyclic or pseudopericyclic character from magnetic properties

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2007 .

Synthesis and reactivity of thiosemicarbazone palladacycles. Crystal structure analysis and theoretical calculations

Javier Martínez, E. Cabaleiro-Lago, J. Vila, 2016 .

A POTENTIAL FUNCTION FOR INTERMOLECULAR INTERACTION IN THE ACETONITRILE DIMER CONSTRUCTED FROM AB INITIO DATA

E. Cabaleiro-Lago, M. A. Ríos, 1997 .

A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

E. Cabaleiro-Lago, J. Rodríguez-Otero, D. Josa, 2011, Journal of molecular modeling.

A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics.

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2017, Physical chemistry chemical physics : PCCP.

Interaction of anions with substituted buckybowls. The anion's nature and solvent effects.

E. Cabaleiro-Lago, J. Rodríguez-Otero, I. González-Veloso, 2014, The journal of physical chemistry. A.

Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides

O. N. Faza, E. Cabaleiro-Lago, Carlos Silva López, 2018, ACS omega.

Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study.

T. Ramalho, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2014, The journal of physical chemistry. A.

A computational study of the protonation of simple amines in water clusters.

E. Cabaleiro-Lago, J. M. Hermida-Ramón, Marta Sánchez-Lozano, 2013, Physical chemistry chemical physics : PCCP.

The relative position of π-π interacting rings notably changes the nature of the substituent effect.

E. Cabaleiro-Lago, J. Rodríguez-Otero, S. Vázquez, 2020, Physical chemistry chemical physics : PCCP.

Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes.

E. Cabaleiro-Lago, J. Rodríguez-Otero, I. González-Veloso, 2019, Physical chemistry chemical physics : PCCP.

Dissecting the concave–convex π‐π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion‐corrected methods

Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Berta Fernández, 2018, J. Comput. Chem..

DFT conformational study of cysteine in gas phase and aqueous solution

A. Fernández-Ramos, E. Cabaleiro-Lago, Á. Peña‐Gallego, 2000 .

A DFT Study of the Concerted Cyclisation of 3-Azidopropenal to Isoxazole:Is it a Pseudopericyclic Reaction According to Its Magnetic Properties?

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2005 .

A DFT study of a model compound of vitamin D

A. Fernández-Ramos, E. Cabaleiro-Lago, Á. Peña‐Gallego, 1999 .

Ab Initio MP2 and DFT Study of the Thermal Syn Elimination Reaction in Ethyl Formate

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Hermida-Ramón, 2003 .

Theoretical characterization of structures and energies of benzene-(H2S)n and (H2S)n (n=1-4) clusters.

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Hermida-Ramón, 2005, The Journal of chemical physics.

Computational study of the dissociation of H–X acids (X=F, Cl, Br, I) in water clusters

Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Jose M. Hermida-Ramón, 2002 .

A computational study of the electrocyclization of o-divinylbenzene and derivatives

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2007 .

Theoretical study of the walk rearrangement in perfluorotetramethyl (Dewar thiophene) exo-S-oxide

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2007 .

A density functional theory study on the electrocyclization of 1,2,4,6-heptatetraene analogues: converting a pericyclic to a pseudopericyclic reaction.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2005, Chemistry.

DFT Study of the Nucleophilic Addition of Water to Ketenes

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Hermida-Ramón, 2007 .

On the mechanism of rhodium-catalyzed [6+2] cycloaddition of 2-vinylcyclobutanones and alkenes

E. Cabaleiro-Lago, J. Rodríguez-Otero, M. Montero-Campillo, 2008 .

Are electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives pseudopericyclic? A DFT study.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2005, The Journal of organic chemistry.

A DFT study of the Boulton-Katritzky rearrangement of (5R)-4-nitrosobenz[c]isoxazole and its anion: pseudopericyclic reactions with aromatic transition states.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2004, The Journal of organic chemistry.

Criteria for the elucidation of the pseudopericyclic character of the cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues: magnetic properties and natural bond orbital analysis.

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2003, Chemistry.

Complexes of fullerenes C 78 and Sc 3 N@C 78 with concave receptors

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2017 .

Size and shape effects on complexes of fullerenes with carbon nanorings: C50 and C76 as [10]CPP and [6]CPPA guests

E. Cabaleiro-Lago, J. Rodríguez-Otero, I. González-Veloso, 2018, Structural Chemistry.

Analysis of the performance of DFT-D, M05-2X and M06-2X functionals for studying π⋯π interactions

E. Cabaleiro-Lago, J. Rodríguez-Otero, D. Josa, 2013 .

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

E. Cabaleiro-Lago, B. Fernández, Saulo A. V'azquez, 2021, Journal of chemical theory and computation.

Interaction between ions and substituted buckybowls: A comprehensive computational study

Alba Campo-Cacharrón, Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, 2014, J. Comput. Chem..

Interaction of aromatic units of amino acids with guanidinium cation: The interplay of π···π, XH···π, and M+···π contacts

Alba Campo-Cacharrón, Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, 2014, J. Comput. Chem..

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons.

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2009, The Journal of chemical physics.

Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2008, The Journal of chemical physics.

Ab Initio and density functional theory study of the interaction in formamide and thioformamide dimers and trimers

E. Cabaleiro-Lago, Jesús Rodríguez Otero, 2002 .

Carbon-nanorings ([10]CPP and [6]CPPA) as fullerene (C60 and C70) receptors: a comprehensive dispersion-corrected DFT study.

E. Cabaleiro-Lago, J. Rodríguez-Otero, I. González-Veloso, 2016, Physical chemistry chemical physics : PCCP.

A theoretical study of ternary indole-cation-anion complexes.

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2014, Organic & biomolecular chemistry.

On the interaction between the imidazolium cation and aromatic amino acids. A computational study.

A. A. Rodríguez-Sanz, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2015, Organic & biomolecular chemistry.

Interaction between anions and substituted molecular bowls.

E. Cabaleiro-Lago, J. Rodríguez-Otero, A. Campo-Cacharrón, 2012, Physical chemistry chemical physics : PCCP.

A computational study of phenylalanine interaction with guanidinium cation

A. A. Rodríguez-Sanz, E. Cabaleiro-Lago, J. Rodríguez-Otero, 2011 .

Computational study of the interaction of indole-like molecules with water and hydrogen sulfide.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2011, The Journal of chemical physics.

Study of the interaction between aniline and CH3CN, CH3Cl and CH3F

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2008 .

The PM6-FGC Method: Improved Corrections for Amines and Amides

E. Cabaleiro-Lago, J. Rodríguez-Otero, S. Vázquez, 2022, Molecules.

A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics.

E. Cabaleiro-Lago, J. Rodríguez-Otero, J. Carrazana-García, 2017, Physical chemistry chemical physics : PCCP.

Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT study.

E. Cabaleiro-Lago, J. Rodríguez-Otero, D. Josa, 2015, Physical chemistry chemical physics : PCCP.

Methanethiol Dimer and Trimer. An ab Initio and DFT Study of the Interaction

E. Cabaleiro-Lago, J. Rodríguez-Otero, 2002 .

Water interaction with ion pairs from ionic liquids. Computational study and performance assessment of several common functionals

E. Cabaleiro-Lago, J. Rodríguez-Otero, Ceila Fong-Padrón, 2014 .

Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules.

E. Cabaleiro-Lago, J. Rodríguez-Otero, Á. Peña‐Gallego, 2008, The Journal of chemical physics.

Theoretical study of the [2+2+2+1] cycloaddition mechanism of enediynes and carbon monoxide catalyzed by rhodium.

E. Cabaleiro-Lago, J. Rodríguez-Otero, M. M. Montero‐Campillo, 2008, Journal of Physical Chemistry A.

A density functional theory study of rhodium-catalyzed hetero-[5+2]-cycloaddition of cyclopropyl imine derivatives and alkynes.

E. Cabaleiro-Lago, J. Rodríguez-Otero, M. M. Montero‐Campillo, 2008, The journal of physical chemistry. A.